Calculating physical properties of organic compounds for environmental modeling from molecular structure

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 12, 2007, Pages 693-708

  Hilal, Said H ^a   Saravanaraj, A N ^b   Whiteside, T ^b   Carreira, L A ^b  

^a U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

Activity coefficient; Molecular interaction; Partition coefficients; Physical properties; SAR; SPARC; Vapor pressure

Indexed keywords

ACTIVITY COEFFICIENTS; CHEMICAL BONDS; COMPUTATION THEORY; DENSITY (SPECIFIC GRAVITY); ESTIMATION; FORECASTING; HYDROSTATIC PRESSURE; IONIZATION POTENTIAL; LIGHT ABSORPTION; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; PHYSICAL PROPERTIES; VAPOR PRESSURE;

COMPUTATIONAL ALGORITHM; ENVIRONMENTAL MODEL; FUNCTION OF PRESSURE; ORGANIC MOLECULES; PARTITION COEFFICIENT; REACTIVITY PARAMETERS; SPARC; STRUCTURE THEORY; STRUCTURE-ACTIVITY RELATIONSHIPS; VAPOUR PRESSURES;

WATER ABSORPTION;

ORGANIC COMPOUND; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHROMATOGRAPHY; COMPUTER PROGRAM; DIFFUSION COEFFICIENT; DISPERSION; ELECTRIC POTENTIAL; ENVIRONMENTAL HEALTH; HYDROGEN BOND; IONIZATION; MATHEMATICAL MODEL; MOLECULAR INTERACTION; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; PHYSICAL MODEL; PKA; POLLUTANT; PREDICTION; PRIORITY JOURNAL; SOLUBILITY; SOLVATION; SOLVENT EFFECT; STRUCTURE ACTIVITY RELATION; TEMPERATURE DEPENDENCE; VAPOR PRESSURE;

EID: 37749028133     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9134-y     Document Type: Article

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